examples/tdse.cc File Reference

Evolves the hydrogen atom in imaginary and also real time. More...

#include <madness/mra/lbdeux.h>
#include <madness/mra/mra.h>
#include <madness/mra/qmprop.h>
#include <madness/mra/operator.h>
#include <madness/constants.h>

Include dependency graph for examples/tdse.cc:

Typedefs
typedef Vector< double, 3 >	coordT
typedef std::shared_ptr < FunctionFunctorInterface < double, 3 > >	functorT
typedef Function< double, 3 >	functionT
typedef FunctionFactory < double, 3 >	factoryT
typedef SeparatedConvolution < double, 3 >	operatorT
typedef std::shared_ptr < FunctionFunctorInterface < double_complex, 3 > >	complex_functorT
typedef Function < double_complex, 3 >	complex_functionT
typedef FunctionFactory < double_complex, 3 >	complex_factoryT
typedef SeparatedConvolution < double_complex, 3 >	complex_operatorT

Functions
double	zdipole (const coordT &r)
	z-dipole More...
double	laser (double t)
	Strength of the laser field at time t ... 1 full cycle. More...
template<typename T >
double	energy (World &world, const Function< T, 3 > &psi, const functionT &potn)
	Given psi and V evaluate the energy. More...
template<typename T , int NDIM>
double	lbcost (const Key< NDIM > &key, const FunctionNode< T, NDIM > &node)
template<typename T , std::size_t NDIM>
void	load_balance (World &world, const madness::Function< T, NDIM > &psi)
void	converge (World &world, functionT &potn, functionT &psi, double &eps)
	Evolve the wave function in imaginary time to converge to ground state. More...
void	propagate (World &world, functionT &potn, functionT &psi0, double &eps)
	Evolve the wave function in real time. More...
int	main (int argc, char **argv)

Detailed Description

Evolves the hydrogen atom in imaginary and also real time.

Typedef Documentation

typedef FunctionFactory<double_complex,3> complex_factoryT

typedef Function<double_complex,3> complex_functionT

typedef std::shared_ptr< FunctionFunctorInterface<double_complex,3> > complex_functorT

typedef SeparatedConvolution<double_complex,3> complex_operatorT

typedef Vector<double,3> coordT

typedef FunctionFactory<double,3> factoryT

typedef Function<double,3> functionT

typedef std::shared_ptr< FunctionFunctorInterface<double,3> > functorT

typedef SeparatedConvolution<double,3> operatorT

Function Documentation

void converge	(	World &	world,
		functionT &	potn,
		functionT &	psi,
		double &	eps
	)

Evolve the wave function in imaginary time to converge to ground state.

References energy(), expV(), madness::load_balance(), madness::norm(), op(), madness::constants::pi, madness::print(), psi(), madness::World::rank(), sqrt(), madness::Function< T, NDIM >::truncate(), madness::Function< T, NDIM >::unaryop(), and V().

Referenced by main().

template<typename T >

double energy	(	World &	world,
		const Function< T, 3 > &	psi,
		const functionT &	potn
	)

Given psi and V evaluate the energy.

References madness::inner(), madness::print(), madness::World::rank(), and std::tr1::T().

Referenced by converge(), main(), and propagate().

double laser

(

double

t

)

Strength of the laser field at time t ... 1 full cycle.

References madness::constants::pi, and mpfr::sin().

Referenced by propagate().

template<typename T , int NDIM>

double lbcost	(	const Key< NDIM > &	key,
		const FunctionNode< T, NDIM > &	node
	)

template<typename T , std::size_t NDIM>

void load_balance	(	World &	world,
		const madness::Function< T, NDIM > &	psi
	)

References madness::LoadBalanceDeux< NDIM >::add_tree(), madness::LoadBalanceDeux< NDIM >::load_balance(), madness::print(), madness::World::rank(), and madness::FunctionDefaults< NDIM >::redistribute().

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, converge(), energy(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, guess(), madness::initialize(), k, L, madness::Function< T, NDIM >::norm2(), madness::print(), propagate(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_refine(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::startup(), thresh, madness::Function< T, NDIM >::truncate(), and V().

void propagate	(	World &	world,
		functionT &	potn,
		functionT &	psi0,
		double &	eps
	)

Evolve the wave function in real time.

References madness::Function< T, NDIM >::add_scalar(), c, energy(), expV(), G, madness::inner(), k, laser(), madness::load_balance(), madness::norm(), madness::Function< T, NDIM >::norm2(), madness::constants::pi, madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), madness::Function< T, NDIM >::unaryop(), and zdipole().

Referenced by main().

double zdipole

(

const coordT &

r

)

z-dipole

Referenced by propagate().